3-[2,6-bis(propan-2-yl)phenyl]-4H,5H,6H,7H,8H-1,3λ5-cyclohepta[d][1,3λ5]thiazol-3-ylium perchlorate

• ChemBase ID: 144239
• Molecular Formular: C20H28ClNO4S
• Molecular Mass: 413.95862
• Monoisotopic Mass: 413.14275706
• SMILES: CC(C)c1cccc(c1[n+]1csc2c1CCCCC2)C(C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CC(c1cccc(c1[n+]1csc2c1CCCCC2)C(C)C)C
• InChI: InChI=1S/C20H28NS.ClHO4/c1-14(2)16-9-8-10-17(15(3)4)20(16)21-13-22-19-12-7-5-6-11-18(19)21;2-1(3,4)5/h8-10,13-15H,5-7,11-12H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: KFZZMNXIPAZYPN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,6-bis(propan-2-yl)phenyl]-4H,5H,6H,7H,8H-1,3λ^5-cyclohepta[d][1,3λ^5]thiazol-3-ylium perchlorate
• IUPAC Traditional name: 3-(2,6-diisopropylphenyl)-4H,5H,6H,7H,8H-1,3λ^5-cyclohepta[d][1,3λ^5]thiazol-3-ylium perchlorate
• Synonyms: 3-[2,6-Bis(1-methylethyl)phenyl]-5,6,7,8-tetrahydro-4H-cycloheptathiazolium perchlorate; 3-(2,6-Diisopropylphenyl)-5,6,7,8-tetrahydro-4H-cycloheptathiazol-3-ium perchlorate

Database IDs

• CAS Number: 1062158-66-0
• MDL Number: MFCD19443640
• Beilstein Number: 19104994
• PubChem SID: 162238455
• PubChem CID: 25108314

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.568343
• LogD (pH = 7.4): 4.568343
• Log P: 4.568343
• Molar Refractivity: 106.5036 cm^3
• Polarizability: 37.821133 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥98% (HPLC)
• Impurities: 7.55-7.93% sulfur content
• Empirical Formula (Hill Notation): C20H28ClNO4S

DETAILS

Sigma Aldrich - 779563

Application
Catalyst1,2,3,4